1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C23H25FN10O2S — CID 135185363

IUPAC1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn([C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)nn1
InChIInChI=1S/C23H25FN10O2S/c1-14(2)29-19-7-22(34-23-16(10-28-34)6-15(8-25)9-27-23)26-11-17(19)20-13-33(31-30-20)21-4-5-32(12-18(21)24)37(3,35)36/h6-7,9-11,13-14,18,21H,4-5,12H2,1-3H3,(H,26,29)/t18-,21-/m1/s1
InChIKeyHWSKMQHDNVJGIC-WIYYLYMNSA-N
MW524.59 g/mol
LogP2.31
Rot. Bonds6

About 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135185363) has the molecular formula C23H25FN10O2S and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135185363
Molecular FormulaC23H25FN10O2S
Molecular Weight524.59 g/mol
Exact Mass524.19
IUPAC Name1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn([C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)nn1
InChIInChI=1S/C23H25FN10O2S/c1-14(2)29-19-7-22(34-23-16(10-28-34)6-15(8-25)9-27-23)26-11-17(19)20-13-33(31-30-20)21-4-5-32(12-18(21)24)37(3,35)36/h6-7,9-11,13-14,18,21H,4-5,12H2,1-3H3,(H,26,29)/t18-,21-/m1/s1
InChIKeyHWSKMQHDNVJGIC-WIYYLYMNSA-N
XLogP2.31
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135185363) is 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn([C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)nn1.
What is the InChIKey of 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is HWSKMQHDNVJGIC-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H25FN10O2S/c1-14(2)29-19-7-22(34-23-16(10-28-34)6-15(8-25)9-27-23)26-11-17(19)20-13-33(31-30-20)21-4-5-32(12-18(21)24)37(3,35)36/h6-7,9-11,13-14,18,21H,4-5,12H2,1-3H3,(H,26,29)/t18-,21-/m1/s1.
What are the key properties of 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?
1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 524.59 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135185363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).